Gaussian 09 GINC-KIMIK2035 CBGUSER 000033747 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.20149999999984 0 1 AuxInfo=1/0/N:22,12,13,19,7,8,21,20,9,17,14,11,16,15,18,5,6,10,4,2,1,3/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,10.3,12.3,13.3,14.3,15.3,18.3,20.1/rA:46OO1OCCCCCC3C3C3CCCC3C3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s3s15;s15;s3s17;s16;s18;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s17;s19;s19;s19;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1485.inp" -scrdir="/scratch/" chk=000033747.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 19 20 20 20 21 22 10 14 10 16 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 12 13 32 33 34 35 36 37 15 38 39 16 17 19 18 40 20 41 42 43 21 44 45 22 46 1.361 1.4313 1.2227 1.3588 1.3591 1.4905 1.5006 1.4919 1.4926 1.4911 1.4753 1.0856 1.4742 1.0867 1.0962 1.0954 1.0956 1.0954 1.0957 1.0954 1.3469 1.0892 1.5034 1.5025 1.0948 1.0949 1.095 1.0948 1.095 1.0939 1.5005 1.0966 1.0967 1.3601 1.4 1.4703 1.3754 1.0807 1.4694 1.0946 1.0946 1.0942 1.4824 1.0963 1.0964 1.2008 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 16 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 12 11 11 11 32 32 33 11 11 11 35 35 36 1 1 1 15 15 38 14 14 16 3 3 15 15 15 18 3 3 17 16 16 16 41 41 42 18 18 18 21 21 44 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 18 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 12 13 13 32 33 34 33 34 34 35 36 37 36 37 37 15 38 39 38 39 39 16 17 17 15 19 19 18 40 40 17 20 20 41 42 43 42 43 43 21 44 45 44 45 45 115.3975 106.6256 116.8697 120.5279 119.1948 117.4564 113.1925 119.7439 117.5036 117.8888 118.1661 113.3847 120.4161 116.729 118.1995 118.0663 113.5794 110.1604 110.8823 113.5083 107.4642 106.2455 108.3047 112.8789 110.412 110.7118 106.7196 108.0205 107.8883 127.7174 115.0268 117.251 126.9581 111.459 121.5829 121.1585 123.7872 115.0543 110.2312 110.2553 112.3685 108.5295 107.6555 107.6724 110.1677 110.1282 112.9272 108.4499 107.5309 107.4872 109.0493 109.6088 109.4291 110.2438 109.7642 108.7317 126.2405 125.901 107.8585 109.6836 116.0729 134.2434 105.2674 128.3779 126.3547 110.5648 116.2459 133.1892 110.8821 111.3196 110.3565 107.7299 108.2672 108.1693 111.7162 110.1255 109.7586 109.3715 109.236 106.4903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 A83 A84 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 178.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9761 180.2256 179.9987 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 10 10 10 18 18 16 16 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 13 13 13 9 9 9 12 12 12 1 1 38 38 39 39 14 14 17 17 14 14 16 16 3 3 3 15 15 15 15 15 40 40 3 3 3 17 17 17 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 10 10 14 14 14 16 16 18 18 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 38 39 15 19 17 20 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 12 13 12 13 32 33 34 32 33 34 35 36 37 35 36 37 16 17 16 17 16 17 3 19 3 19 18 40 18 40 41 42 43 41 42 43 3 20 3 20 21 44 45 21 44 45 -0.0001 179.977 179.9981 59.227 -59.9268 -0.0022 -179.9366 0.0105 179.9306 -2.5732 141.8047 -146.7976 -2.4196 -147.1256 -2.5386 -4.1168 140.4702 164.8952 -76.273 45.9032 96.1646 -145.0035 -22.8274 -48.3244 70.5075 -167.3164 -23.8233 95.5309 -145.0567 45.5924 164.9467 -75.641 -169.258 -49.9038 69.5086 139.1777 -3.9786 -3.2646 -146.4209 86.421 -94.4038 156.5096 -24.3152 -59.3265 119.8487 85.6988 -94.3228 155.3423 -24.6792 -59.9202 120.0583 -179.9982 0.0095 0.8425 -179.1498 120.1435 -120.0538 0.0638 -59.8636 59.9391 -179.9432 120.27 -120.1465 0.02 -59.7227 59.8608 -179.9727 -90.0841 90.0091 30.2974 -149.6094 150.0476 -29.8592 -179.9274 -0.0096 -0.0067 179.9111 179.9336 -0.066 0.0126 -179.9871 -141.9275 -22.0084 98.1133 38.1588 158.0779 -81.8005 -0.0143 -179.9161 179.9854 0.0836 90.0975 -31.6514 -148.5785 -90.0051 148.246 31.3189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 238 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 13208 LenP2D= 40736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.05D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 70 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00094 0.00096 0.00195 0.00268 0.00371 0.00510 0.00621 0.00701 0.00882 0.01333 0.01518 0.01749 0.01776 0.01839 0.01986 0.02180 0.02232 0.02537 0.02689 0.02825 0.02932 0.03194 0.03244 0.03697 0.03969 0.04253 0.04557 0.04646 0.05679 0.05748 0.05967 0.06007 0.06549 0.06643 0.06808 0.06995 0.07027 0.07189 0.07282 0.07395 0.07512 0.07642 0.08106 0.08126 0.08369 0.10353 0.10958 0.12051 0.13720 0.14271 0.14967 0.15410 0.15584 0.15785 0.15921 0.15930 0.15978 0.15997 0.16008 0.16036 0.16038 0.16062 0.16094 0.16138 0.16143 0.16191 0.16226 0.16288 0.16468 0.17904 0.18448 0.20668 0.21400 0.22187 0.22628 0.23063 0.23805 0.24319 0.24571 0.24752 0.24879 0.25664 0.26813 0.27230 0.31190 0.31361 0.32275 0.32689 0.32948 0.33093 0.33466 0.33727 0.34023 0.34057 0.34108 0.34117 0.34152 0.34186 0.34196 0.34225 0.34227 0.34244 0.34247 0.34263 0.34276 0.34301 0.34314 0.34332 0.34387 0.34440 0.34671 0.34950 0.35057 0.35216 0.35665 0.35846 0.36127 0.36762 0.37225 0.37921 0.39055 0.40580 0.43859 0.45538 0.48664 0.52070 0.53118 0.55005 0.59887 0.84210 1.08386 RFO step: Lambda=-5.94273061D-08. 1 2 3 0.00250370 0.00000184 0.00000000 0.00000097 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.65313 2.85678 2.38294 2.66734 2.67951 2.90135 2.95084 2.88925 2.88691 2.97474 2.80621 2.07159 2.79677 2.06615 2.08965 2.09101 2.08588 2.08314 2.09093 2.09154 2.58390 2.07844 2.87206 2.86890 2.09503 2.09482 2.08621 2.09417 2.09437 2.08141 2.82665 2.08055 2.08521 2.62876 2.75038 2.82296 2.60662 2.05605 2.84251 2.08313 2.08896 2.08963 2.79815 2.09451 2.08968 2.32903 2.03052 2.02050 1.86998 2.08952 2.05556 2.01488 2.08873 1.98174 2.16592 1.97299 2.09724 1.94121 2.02456 2.14658 2.01877 2.05576 2.03794 1.98982 1.92218 1.92568 1.96892 1.88435 1.87726 1.88274 1.95151 1.91498 1.93262 1.89570 1.88512 1.88210 2.20959 2.02646 2.04713 2.14184 1.92581 2.21542 2.10520 2.17684 2.00114 1.93832 1.93655 1.95433 1.85879 1.88574 1.88643 1.92553 1.93162 1.97991 1.85932 1.87680 1.88578 1.95766 1.79329 1.87625 1.96047 1.94206 1.92733 2.21152 2.20357 1.86808 1.90476 2.02922 2.34921 1.87532 2.18625 2.22135 1.90661 2.03386 2.34272 1.92414 1.93866 1.94815 1.88345 1.89149 1.87575 1.99251 1.91703 1.88354 1.89847 1.90689 1.86089 3.15208 3.13708 3.13401 3.15347 -0.03258 3.09389 -1.49769 2.67633 0.64262 -0.00757 3.13269 0.00678 -3.13669 0.06487 2.67732 -2.46828 0.14416 -2.51052 0.07653 -0.04463 2.54242 2.77604 -1.42862 0.67844 1.55719 -2.64747 -0.54040 -0.94991 1.12862 -3.04750 -0.62476 1.47974 -2.72791 0.61118 2.71568 -1.49197 3.08902 -1.08966 0.98587 2.30280 -0.16404 -0.14615 -2.61299 2.75477 -0.38851 -2.26143 0.87848 0.15630 -2.98697 2.45433 -0.70318 -2.62573 0.49995 -0.14095 2.98473 -3.13135 0.01495 0.01194 -3.12494 2.10900 -2.11027 -0.00082 -1.03685 1.02706 3.13651 2.10712 -2.12267 0.00027 -1.03001 1.02338 -3.13686 -1.69764 1.44943 0.31200 -2.82412 2.48296 -0.65315 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0.00006 -0.00004 0.00004 -0.00002 -0.00004 0.00003 0.00000 -0.00007 -0.00002 0.00001 0.00006 0.00006 0.00010 0.00027 -0.00023 -0.00025 -0.00032 -0.00046 -0.00053 -0.00035 -0.00008 0.00013 -0.00007 0.00027 0.00018 0.00020 0.00019 0.00020 -0.00029 -0.00034 -0.00007 -0.00011 0.00192 0.00200 0.00196 0.00204 0.00212 0.00207 0.00186 0.00194 0.00189 0.00001 -0.00006 -0.00002 -0.00007 -0.00013 -0.00010 0.00009 0.00003 0.00006 -0.00018 -0.00022 0.00009 0.00006 -0.00112 -0.00134 -0.00095 -0.00117 -0.00120 -0.00142 -0.00007 -0.00013 -0.00011 -0.00018 -0.00002 -0.00009 -0.00013 -0.00013 0.00010 0.00009 0.00053 0.00049 0.00042 0.00054 0.00050 0.00043 0.00041 0.00026 0.00025 0.00041 0.00026 0.00025 -0.00145 -0.00162 -0.00144 -0.00161 -0.00132 -0.00149 0.00005 -0.00021 0.00019 -0.00007 -0.00009 -0.00006 -0.00024 -0.00021 -0.00111 -0.00102 -0.00107 -0.00084 -0.00075 -0.00079 0.00019 -0.00024 0.00016 -0.00027 -0.00007 -0.00006 -0.00009 0.00039 0.00039 0.00036 -0.00007 0.00022 0.00007 0.00003 0.00003 0.00008 0.00001 0.00004 -0.00002 0.00002 -0.00006 -0.00005 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00005 -0.00003 0.00002 0.00003 -0.00003 0.00006 0.00000 -0.00006 0.00000 -0.00004 0.00002 -0.00002 0.00007 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00009 -0.00010 0.00000 0.00000 0.00013 0.00018 0.00006 0.00008 -0.00015 -0.00013 0.00002 0.00004 -0.00018 0.00012 0.00000 0.00007 -0.00004 0.00002 0.00006 -0.00008 -0.00003 -0.00008 -0.00002 0.00006 0.00001 0.00003 0.00001 0.00004 -0.00009 0.00005 0.00015 -0.00010 -0.00006 -0.00001 0.00023 -0.00022 0.00003 0.00005 -0.00001 -0.00009 0.00007 -0.00006 0.00012 -0.00020 0.00008 -0.00009 0.00001 0.00007 -0.00009 -0.00004 -0.00016 0.00007 0.00019 0.00000 0.00007 -0.00007 -0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00008 -0.00005 0.00005 -0.00003 -0.00005 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00005 0.00006 0.00010 0.00023 -0.00030 -0.00044 -0.00052 0.00008 0.00007 0.00016 -0.00012 0.00010 -0.00010 0.00030 0.00000 0.00018 0.00006 0.00025 -0.00033 -0.00024 -0.00010 -0.00001 0.00222 0.00231 0.00226 0.00226 0.00235 0.00230 0.00209 0.00218 0.00212 0.00011 0.00005 0.00009 0.00005 0.00000 0.00004 0.00024 0.00018 0.00022 -0.00028 -0.00019 0.00004 0.00014 -0.00033 -0.00060 -0.00023 -0.00050 -0.00057 -0.00084 -0.00004 -0.00012 -0.00009 -0.00017 -0.00014 -0.00022 -0.00018 -0.00014 0.00009 0.00013 -0.00019 -0.00025 -0.00029 -0.00022 -0.00028 -0.00033 -0.00088 -0.00104 -0.00104 -0.00084 -0.00101 -0.00101 -0.00155 -0.00196 -0.00161 -0.00202 -0.00142 -0.00183 -0.00007 -0.00034 0.00028 0.00000 0.00000 0.00018 -0.00034 -0.00017 -0.00123 -0.00112 -0.00116 -0.00094 -0.00083 -0.00087 0.00027 -0.00023 0.00009 -0.00041 0.00013 0.00013 0.00009 0.00066 0.00066 0.00062 2.65306 2.85700 2.38301 2.66737 2.67954 2.90142 2.95085 2.88929 2.88689 2.97476 2.80615 2.07154 2.79677 2.06615 2.08963 2.09102 2.08585 2.08315 2.09093 2.09154 2.58392 2.07842 2.87212 2.86887 2.09505 2.09485 2.08618 2.09423 2.09437 2.08135 2.82665 2.08051 2.08523 2.62874 2.75044 2.82299 2.60659 2.05604 2.84253 2.08313 2.08897 2.08964 2.79816 2.09452 2.08967 2.32905 2.03053 2.02049 1.87001 2.08943 2.05546 2.01488 2.08873 1.98186 2.16610 1.97305 2.09732 1.94106 2.02443 2.14659 2.01881 2.05558 2.03806 1.98982 1.92225 1.92565 1.96894 1.88440 1.87718 1.88271 1.95143 1.91497 1.93268 1.89571 1.88515 1.88211 2.20963 2.02637 2.04718 2.14199 1.92572 2.21536 2.10518 2.17707 2.00093 1.93835 1.93661 1.95432 1.85870 1.88581 1.88636 1.92565 1.93142 1.98000 1.85922 1.87681 1.88585 1.95757 1.79325 1.87609 1.96054 1.94225 1.92732 2.21159 2.20351 1.86807 1.90474 2.02920 2.34925 1.87534 2.18624 2.22134 1.90658 2.03387 2.34274 1.92413 1.93874 1.94810 1.88350 1.89146 1.87571 1.99251 1.91703 1.88349 1.89847 1.90688 1.86094 3.15213 3.13718 3.13424 3.15317 -0.03302 3.09337 -1.49760 2.67640 0.64278 -0.00769 3.13279 0.00668 -3.13639 0.06487 2.67750 -2.46822 0.14440 -2.51085 0.07629 -0.04473 2.54241 2.77826 -1.42631 0.68070 1.55945 -2.64512 -0.53810 -0.94782 1.13080 -3.04538 -0.62465 1.47980 -2.72782 0.61123 2.71568 -1.49193 3.08926 -1.08948 0.98609 2.30252 -0.16422 -0.14611 -2.61286 2.75443 -0.38910 -2.26167 0.87798 0.15573 -2.98781 2.45429 -0.70330 -2.62582 0.49978 -0.14109 2.98451 -3.13153 0.01481 0.01203 -3.12482 2.10881 -2.11052 -0.00111 -1.03707 1.02678 3.13619 2.10625 -2.12372 -0.00077 -1.03085 1.02237 -3.13786 -1.69919 1.44748 0.31039 -2.82613 2.48155 -0.65498 -3.13155 0.01144 0.00576 -3.13443 3.13575 -0.02918 -0.00160 3.11666 -3.11588 -1.02888 1.06420 0.02423 2.11124 -2.07887 -0.00316 3.14028 -3.12081 0.02263 1.21123 -0.92628 -2.94853 -1.93231 2.21337 0.19111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.009310 0.002504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.047057e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 19 20 20 20 21 22 10 14 10 16 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 12 13 32 33 34 35 36 37 15 38 39 16 17 19 18 40 20 41 42 43 21 44 45 22 46 1.404 1.5117 1.261 1.4115 1.4179 1.5353 1.5615 1.5289 1.5277 1.5742 1.485 1.0962 1.48 1.0934 1.1058 1.1065 1.1038 1.1023 1.1065 1.1068 1.3673 1.0999 1.5198 1.5182 1.1086 1.1085 1.104 1.1082 1.1083 1.1014 1.4958 1.101 1.1034 1.3911 1.4554 1.4938 1.3794 1.088 1.5042 1.1023 1.1054 1.1058 1.4807 1.1084 1.1058 1.2325 1.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 16 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 12 11 11 11 32 32 33 11 11 11 35 35 36 1 1 1 15 15 38 14 14 16 3 3 15 15 15 18 3 3 17 16 16 16 41 41 42 18 18 18 21 21 44 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 18 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 12 13 13 32 33 34 33 34 34 35 36 37 36 37 37 15 38 39 38 39 39 16 17 17 15 19 19 18 40 40 17 20 20 41 42 43 42 43 43 21 44 45 44 45 45 115.7663 107.142 119.7207 117.7747 115.4439 119.6753 113.5453 124.098 113.0437 120.163 111.2231 115.9985 122.9898 115.6671 117.7862 116.7655 114.0083 110.1327 110.3336 112.8109 107.9651 107.5589 107.8729 111.8133 109.7205 110.7309 108.6157 108.0096 107.8362 126.6004 116.1078 117.2918 122.7186 110.3409 126.9341 120.6188 124.7236 114.657 111.0577 110.9562 111.9749 106.5009 108.045 108.0843 110.3246 110.6739 113.4407 106.5309 107.5327 108.0472 112.1656 102.748 107.5012 112.3268 111.2721 110.4277 126.7109 126.2555 107.033 109.1348 116.2656 134.5995 107.4478 125.2626 127.274 109.2406 116.5316 134.2277 110.245 111.0771 111.6208 107.9138 108.3742 107.4726 114.1624 109.8378 107.9187 108.7746 109.2566 106.6213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 A82 A83 20 21 20 21 22 21 22 46 22 1 4 1 -1 -1 -2 180.6007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7415 179.5655 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 10 10 10 18 18 16 16 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 13 13 13 9 9 9 12 12 12 1 1 38 38 39 39 14 14 17 17 14 14 16 16 3 3 3 15 15 15 15 15 40 40 3 3 3 17 17 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 10 10 14 14 14 16 16 18 18 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 2 6 15 38 39 15 19 17 20 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 12 13 12 13 32 33 34 32 33 34 35 36 37 35 36 37 16 17 16 17 16 17 3 19 3 19 18 40 18 40 41 42 43 41 42 43 3 20 3 20 21 44 45 21 44 -1.867 177.2667 -85.8111 153.3423 36.8196 -0.4339 179.4897 0.3883 -179.7194 3.717 153.399 -141.4222 8.2597 -143.8421 4.3851 -2.5573 145.6699 159.0553 -81.854 38.872 89.2206 -151.6886 -30.9627 -54.4256 64.6652 -174.6089 -35.7963 84.7829 -156.2978 35.0178 155.5971 -85.4836 176.9877 -62.433 56.4862 131.9409 -9.3986 -8.374 -149.7135 157.8364 -22.2597 -129.5705 50.3333 8.9556 -171.1406 140.6225 -40.2893 -150.4432 28.6449 -8.0759 171.0123 -179.4132 0.8568 0.6839 -179.046 120.8369 -120.9098 -0.0468 -59.4073 58.846 179.709 120.7293 -121.6202 0.0156 -59.015 58.6355 -179.7287 -97.2677 83.0463 17.876 -161.81 142.2633 -37.4227 -179.421 0.6753 0.3142 -179.5896 179.6647 -1.6821 -0.072 178.5812 -178.4563 -58.8859 61.0405 1.4424 121.0127 -119.0609 -0.1967 179.9378 -178.8147 1.3197 69.3906 -53.0792 -168.9438 -110.7512 126.779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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0.51499 0.20910 0.51072 0.24436 0.50883 0.23776 0.51213 0.24229 0.50749 0.23877 0.50879 0.24078 0.50433 0.22043 -0.1912 0.2925 1.2227 1.2716 -122.1124 -128.9309 -129.2448 8.7061 9.6042 -6.0527 4.6503 -2.1682 -2.4821 8.7061 9.6042 -6.0527 -7.7768 21.4602 -17.8984 -36.5685 -7.1335 -15.0291 -37.0447 6.5953 15.3823 -11.2782 -12547.2926 -1462.6998 -1015.8329 104.1112 165.8123 -152.3098 51.2012 2.5385 1.9820 -2433.2196 -2336.1441 -453.9178 4.2700 -76.0410 6.9796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:22,12,13,19,7,8,21,20,9,17,14,11,16,15,18,5,6,10,4,2,1,3/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,10.3,12.3,13.3,14.3,15.3,18.3,20.1/rA:46OO1OCCCCCC3C3C3CCCC3C3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s3s15;s15;s3s17;s16;s18;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s17;s19;s19;s19;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339901 0.000000 4.552109 5.307968 0.000000 3.749198 3.202001 7.739648 0.000000 3.763241 3.053150 6.998699 1.535326 0.000000 2.367715 2.454250 6.269656 1.561517 1.574167 0.000000 4.696679 4.644883 8.855060 1.528924 2.649979 2.612922 0.000000 4.319388 3.131392 8.279421 1.527686 2.622410 2.670995 2.556862 0.000000 4.735906 4.392398 7.501773 2.668092 1.484984 2.651848 3.128460 3.927164 0.000000 1.403978 1.260999 5.238443 2.673081 2.615434 1.479988 3.919257 3.125395 3.830341 0.000000 5.639462 5.121090 7.638162 3.924028 2.548739 3.810029 4.452890 5.007534 1.367343 4.746106 0.000000 6.835053 6.581615 8.563478 5.150739 3.925805 5.057352 5.338928 6.335601 2.509261 6.094851 1.519830 0.000000 5.935671 4.973206 7.286052 4.603481 3.118055 4.407750 5.480521 5.360760 2.557206 4.946242 1.518157 2.557315 0.000000 1.511742 2.759412 3.736991 5.058909 5.020763 3.766574 6.115417 5.338055 6.050530 2.470179 6.808023 8.041944 6.851543 0.000000 2.495810 3.335510 2.283563 5.884685 5.463288 4.480005 7.032035 6.270472 6.299986 3.237045 6.782724 7.945680 6.611762 1.495800 0.000000 3.463443 4.671236 1.411496 6.969612 6.461843 5.472380 7.993628 7.516424 7.086590 4.409618 7.469679 8.458999 7.343767 2.580736 1.391079 0.000000 3.392094 3.272695 2.280838 6.102377 5.431744 4.826654 7.418977 6.370891 6.245420 3.591119 6.490856 7.702782 6.003116 2.632615 1.455436 2.288998 0.000000 4.492275 4.589719 1.417934 7.246822 6.411634 5.906966 8.514266 7.635958 7.004317 4.809677 7.047485 8.096858 6.469657 3.734075 2.285789 2.276544 1.379363 0.000000 4.086696 5.782982 2.467816 7.715974 7.342193 6.191024 8.533769 8.377140 7.867372 5.290800 8.337706 9.191633 8.413770 3.336913 2.661746 1.493848 3.774119 3.669205 0.000000 5.879036 5.647605 2.485676 8.259749 7.254741 7.013051 9.572470 8.615957 7.714695 6.008281 7.506545 8.462815 6.685972 5.198074 3.780312 3.679686 2.657005 1.504194 4.943676 0.000000 6.429619 6.314874 3.123410 8.512259 7.325334 7.263169 9.729778 9.064507 7.498343 6.511419 7.079473 7.815142 6.256356 6.031060 4.621968 4.359765 3.631539 2.505689 5.456678 1.480715 0.000000 7.104284 7.067878 4.018543 8.914831 7.614421 7.695107 10.036267 9.604010 7.546881 7.149058 6.955236 7.466922 6.157104 6.901427 5.539925 5.197039 4.657092 3.606311 6.140378 2.713135 1.232472 0.000000 3.987168 2.645583 6.785667 2.208303 1.096240 2.220164 3.547900 2.703443 2.198657 2.681742 2.787774 4.294686 2.781553 5.000079 5.301214 6.393302 5.005869 6.000081 7.453086 6.714666 6.858761 7.218069 0.000000 2.439044 3.346399 6.293683 2.261144 2.285523 1.093358 2.722275 3.561654 2.835418 2.168537 4.013883 5.019565 4.856945 3.945335 4.642762 5.413392 5.210494 6.162058 5.896099 7.328031 7.470723 7.815695 3.128640 0.000000 4.798746 4.944837 9.202782 2.173533 3.546008 3.112050 1.105797 2.774334 4.181269 4.200174 5.526022 6.413391 6.515101 6.147320 7.244339 8.213272 7.782824 8.941382 8.646200 10.100547 10.372043 10.759082 4.369024 3.143274 0.000000 5.712052 5.367975 9.756545 2.176629 3.100931 3.509901 1.106513 2.857159 3.365013 4.803996 4.538872 5.310311 5.563744 7.104463 7.972735 8.967900 8.236197 9.323717 9.570944 10.290350 10.394946 10.648046 3.878271 3.722270 1.789400 0.000000 4.728118 5.079090 8.694368 2.205569 2.844000 2.732757 1.103799 3.524784 2.878703 4.161791 4.184374 4.848158 5.413513 6.222999 7.037450 7.842857 7.501112 8.481015 8.262483 9.541254 9.569315 9.775702 3.898843 2.429892 1.782589 1.786738 0.000000 4.078714 2.377582 7.662674 2.191008 2.770304 2.821341 3.517037 1.102348 4.204005 2.787484 5.110450 6.554402 5.163244 4.862909 5.680708 6.995543 5.613625 6.898348 7.994554 7.816322 8.360882 8.982182 2.443401 3.862754 3.783573 3.869319 4.372801 0.000000 5.390995 4.060545 9.222428 2.167685 3.085288 3.556724 2.829735 1.106473 4.164611 4.150034 5.127529 6.374834 5.461143 6.414218 7.282132 8.531794 7.267745 8.501086 9.430614 9.377444 9.762140 10.241609 3.095307 4.404439 3.139630 2.683550 3.860502 1.793925 0.000000 4.410696 3.547468 8.628399 2.180793 3.526297 3.152908 2.799282 1.106794 4.809994 3.455883 5.983231 7.266101 6.414536 5.352713 6.485924 7.726920 6.771488 8.089398 8.468127 9.180460 9.733302 10.340823 3.716434 3.883469 2.558979 3.205659 3.799111 1.787344 1.788709 0.000000 5.045954 5.091808 8.067107 2.876617 2.202810 2.954502 2.779015 4.295131 1.099865 4.326600 2.111508 2.666338 3.526937 6.471434 6.838222 7.538048 6.976288 7.727631 8.140232 8.526081 8.276671 8.277491 3.141575 2.789349 3.803352 3.013630 2.203009 4.793544 4.518489 5.021987 0.000000 7.766449 7.276776 9.462025 5.758545 4.579721 5.878671 5.919408 6.797145 3.246418 6.912861 2.179404 1.108642 2.833969 8.954591 8.854289 9.420545 8.502344 8.895511 10.219318 9.149517 8.473523 8.082198 4.817038 5.951009 7.015448 5.699101 5.537176 7.015794 6.666535 7.775324 3.449028 0.000000 7.037105 6.936832 8.182337 5.907496 4.583336 5.555970 6.187844 7.123703 3.245622 6.442390 2.178040 1.108531 2.828110 8.140438 7.858325 8.211584 7.575537 7.783581 8.908730 8.040254 7.235307 6.749892 4.879782 5.437468 7.231634 6.279547 5.624710 7.243645 7.265511 8.045739 3.442969 1.776528 0.000000 6.917766 6.931303 8.993146 5.107901 4.117737 5.077269 4.988572 6.414301 2.633802 6.278030 2.187314 1.103972 3.516051 8.232663 8.271318 8.749739 8.212102 8.658929 9.336942 9.159956 8.545513 8.213256 4.726912 4.853960 6.014841 4.952163 4.335974 6.797670 6.463452 7.244058 2.315012 1.790556 1.790911 0.000000 6.128058 5.372071 6.778690 5.413996 3.882267 4.943130 6.307376 6.237564 3.275548 5.321949 2.168316 2.819017 1.108185 6.917334 6.450048 7.008666 5.767210 6.003192 8.067740 6.066458 5.445897 5.205571 3.565226 5.273284 7.317859 6.496353 6.126323 5.964929 6.447314 7.254161 4.157959 3.187850 2.637183 3.829432 0.000000 6.959726 5.807784 8.277154 5.260525 3.885366 5.311521 6.055920 5.869786 3.284374 5.888564 2.172825 2.821611 1.108294 7.863664 7.633925 8.394308 6.938638 7.385085 9.498300 7.468292 7.000084 6.836662 3.482625 5.810765 7.116339 5.948760 6.058208 5.691674 5.771600 6.961870 4.173084 2.646436 3.179160 3.835646 1.776320 0.000000 5.339109 4.063621 6.813183 4.150507 2.723473 3.938995 5.272282 4.683934 2.737516 4.241553 2.201889 3.525701 1.101432 6.145157 5.954049 6.829983 5.271470 5.880887 8.001484 6.160243 5.960852 6.075178 2.050287 4.590580 6.226903 5.432511 5.384681 4.313752 4.854166 5.736244 3.825827 3.851301 3.844299 4.372095 1.782312 1.788245 0.000000 2.057196 3.740852 4.111640 5.676047 5.802469 4.401007 6.542189 5.995824 6.776302 3.282052 7.613348 8.769436 7.788712 1.100977 2.168134 2.767195 3.519255 4.429969 3.014745 5.927970 6.754895 7.606260 5.917589 4.372639 6.427625 7.588564 6.583559 5.644979 7.097495 5.847918 7.057554 9.729157 8.854544 8.855165 7.842500 8.823629 7.140762 0.000000 2.122795 2.412125 4.384862 5.047527 5.146066 3.997202 6.214431 5.002979 6.356045 2.568532 7.133050 8.475886 7.059456 1.103447 2.156997 3.399249 2.849241 4.110097 4.273921 5.470420 6.459174 7.415739 4.969391 4.419288 6.191762 7.134719 6.510112 4.393234 6.052094 4.953826 6.860658 9.309863 8.664311 8.721744 7.228176 7.994547 6.225782 1.810466 0.000000 3.559820 2.684317 3.337246 5.673481 5.007353 4.597388 7.095055 5.752837 5.945698 3.347632 6.177923 7.499198 5.557970 2.985293 2.265061 3.335580 1.088014 2.214550 4.798101 3.094844 4.060958 5.062511 4.406455 5.192971 7.493491 7.821262 7.311860 4.888540 6.573855 6.220267 6.777450 8.204680 7.482418 8.074567 5.454752 6.407628 4.694197 4.011380 2.858531 0.000000 3.642219 5.600367 3.396874 7.301234 7.134615 5.827140 8.007027 7.948333 7.733710 4.979696 8.372179 9.256178 8.596874 2.992948 2.852492 2.141592 4.203842 4.417489 1.102348 5.804025 6.364515 7.049663 7.350992 5.463067 7.999534 9.080353 7.749854 7.661542 9.028939 7.917360 7.908167 10.303710 9.082076 9.298738 8.377478 9.693232 8.163911 2.367369 3.953650 5.114680 0.000000 4.539876 6.315859 2.765345 7.949326 7.458401 6.394997 8.668222 8.779193 7.777265 5.701668 8.158802 8.850567 8.311664 4.097680 3.365110 2.154365 4.333053 4.043697 1.105431 5.167883 5.380893 5.858468 7.650958 5.966230 8.855784 9.687934 8.264828 8.470365 9.799975 8.941662 7.979580 9.899511 8.470587 8.956478 7.878014 9.400645 8.039559 3.845453 5.115905 5.367242 1.785155 0.000000 5.034454 6.609956 2.789110 8.725200 8.376083 7.219810 9.570842 9.299294 8.941453 6.231304 9.384569 10.245441 9.384951 4.077652 3.363042 2.161399 4.343475 4.066740 1.105783 5.198919 5.817083 6.556597 8.429449 6.964937 9.640683 10.613525 9.331677 8.862299 10.362814 9.346855 9.238182 11.261940 9.929554 10.417299 9.000580 10.454648 8.939260 3.665205 4.873807 5.382573 1.790646 1.782910 0.000000 6.636626 6.519813 2.725075 9.249163 8.304547 7.973242 10.559368 9.561350 8.793748 6.893099 8.605494 9.538755 7.790160 5.773888 4.332415 4.016787 3.373052 2.150030 5.117701 1.108366 2.115987 3.242608 7.771904 8.257413 11.035526 11.310109 10.528774 8.738211 10.352074 10.064910 9.581950 10.232723 9.081480 10.221530 7.150593 8.559128 7.262059 6.379629 6.025801 3.892501 6.054515 5.384534 5.135989 0.000000 6.094971 5.425093 3.387618 8.125068 7.119140 7.025667 9.519961 8.323399 7.666871 5.996545 7.421847 8.469890 6.442637 5.442565 4.170030 4.394554 2.813956 2.123427 5.772047 1.105812 2.120226 3.246599 6.435683 7.494349 10.070945 10.162125 9.598616 7.442743 9.008876 8.931449 8.569250 9.061557 8.133937 9.241982 5.908487 7.123924 5.812262 6.289864 5.513137 2.848201 6.534079 6.090761 6.060429 1.775520 0.000000 7.798051 7.821299 4.913165 9.380287 8.010215 8.199940 10.410516 10.170377 7.746321 7.817067 7.020767 7.317268 6.269521 7.735044 6.420995 6.031304 5.616169 4.617155 6.853691 3.787631 2.306939 1.074508 7.678208 8.249228 11.191132 10.972945 10.069771 9.618317 10.755643 10.952911 8.421243 7.881558 6.486179 8.062521 5.228729 6.874563 6.370600 8.418895 8.304714 6.004648 7.749109 6.430294 7.302166 4.273137 4.279268 0.000000 0.3204560 0.1548559 0.1197450 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 249 249 249 250 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 13832 LenP2D= 42225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.45D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.152030529443 -962.234306755026 -0.082276225583 -962.513103463562 -0.278796708536 -961.158625546433 1.354477917130 -962.509734314307 -1.351108767874 -962.659670680007 -0.149936365700 -962.660988551866 -0.001317871859 -962.661435492933 -0.000446941067 -962.661621367467 -0.000185874535 -962.661638921314 -0.000017553847 -962.661820176131 -0.000181254817 -962.661820100117 0.000000076013 -962.661820680204 -0.000000580087 -962.661820827963 -0.000000147759 -962.661820880322 -0.000000052359 -962.661820883473 -0.000000003150 -962.661820883670 -0.000000000197 -962.661820883679 -0.000000000009 -962.661820884 18 9.596915348219e+02 -5.657392493802e+03 2.027931399542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.52265927e-02 1.15071246e-01 4.81031808e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000396570 0.019671181 0.011376749 -0.002756972 -0.048426134 -0.026218298 -0.021354224 -0.000214891 0.022807679 -0.005013905 0.004065747 0.027735442 0.030822775 -0.009762367 -0.015628729 -0.017350677 0.012228932 -0.016178354 -0.006697112 0.015834611 0.008823948 -0.000192306 -0.012508278 0.008964546 -0.001379391 0.006037752 -0.010173809 0.021490346 0.033180590 0.013826773 0.005021946 -0.000660953 0.001662627 -0.002361666 0.000611573 -0.002382535 -0.004620144 -0.002635735 0.000654023 -0.034134775 -0.015928939 -0.003053503 0.044781431 -0.016669586 -0.012748056 0.017969537 -0.017629879 0.024475250 -0.020189258 0.016591882 -0.013007054 -0.013121263 0.015762286 -0.029211973 0.006141090 -0.006170279 0.005644846 -0.010569279 0.017062934 -0.000242406 -0.009724649 -0.059378334 -0.023059319 0.005469449 0.055272289 0.020879631 -0.004170428 -0.008921851 -0.001968308 -0.000977919 0.006562366 -0.001525478 -0.005278480 0.001855468 0.005703118 0.006301349 -0.000172295 0.002976696 0.003403410 0.002529896 -0.003830878 -0.001070631 -0.005749661 -0.003970964 0.003662544 -0.001038261 0.006300223 -0.006522992 0.001387385 0.003261322 -0.001447576 0.006172191 -0.005653682 0.005830518 0.004669139 0.005279283 0.008679305 -0.001584983 -0.002097442 -0.003280538 0.002859485 -0.004072089 0.008164893 -0.003274469 -0.000805008 0.005482989 0.003104928 0.006442406 -0.004903354 -0.003522607 0.001394388 0.003543801 -0.005928956 -0.000194237 0.001940576 -0.003025406 -0.005493503 0.001137762 0.001889939 -0.003864723 0.006013128 -0.000968987 0.001371750 -0.003319915 0.001642515 0.003287942 -0.000366521 -0.009258686 0.002206563 -0.004726805 -0.002801113 0.003507417 -0.001558989 0.001057933 -0.005631360 0.000836350 0.006181626 0.002429085 0.059378334 0.013895893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.702435350183 -962.703072909530 -0.000637559347 -962.703062883350 0.000010026180 -962.703075545233 -0.000012661883 -962.703284958907 -0.000209413673 -962.703284771870 0.000000187037 -962.703285616116 -0.000000844246 -962.703285725770 -0.000000109654 -962.703285829976 -0.000000104206 -962.703285833271 -0.000000003295 -962.703285833428 -0.000000000157 -962.703285833444 -0.000000000016 -962.703285833446 -0.000000000002 -962.703285833 13 9.578146458077e+02 -5.671014208733e+03 2.036188391900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819720 -18.794805 -18.748929 -10.019146 -9.959656 -9.957689 -9.956389 -9.939498 -9.928461 -9.914639 -9.913969 -9.912433 -9.910020 -9.906733 -9.905836 -9.899406 -9.899293 -9.891400 -9.889801 -9.885647 -9.884506 -9.879039 -1.008952 -0.992228 -0.915840 -0.800537 -0.743081 -0.741562 -0.726744 -0.695593 -0.673150 -0.658376 -0.649912 -0.627874 -0.620038 -0.617153 -0.599145 -0.570975 -0.529746 -0.508277 -0.496204 -0.482194 -0.474566 -0.464584 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22.664614 22.679428 22.682136 22.754111 22.763436 22.775721 41.516218 41.528753 41.585254 29.115730 29.115603 29.116948 15.957017 15.955976 15.956070 15.958187 15.956538 15.959204 15.954880 15.953769 15.956069 15.954278 15.957616 15.955701 15.955596 15.953696 15.955199 15.956501 15.956343 15.956124 15.956208 2.472353 2.473634 2.798171 1.455047 1.603977 1.737719 1.461238 1.579816 1.596286 1.544273 1.667351 1.456611 1.356695 1.421409 1.683706 1.677211 1.635113 1.581309 1.456928 1.434724 1.199495 1.532066 1.278852 1.344985 1.238492 1.274580 1.329663 1.140784 1.511287 1.212367 1.446901 1.305996 0.910197 1.321720 1.299772 1.288655 1.315925 1.224788 1.390447 1.399551 1.353163 1.292722 1.007514 1.280770 1.147274 1.265918 2.125814 1.299214 1.991556 1.346311 1.280940 2.252301 1.514119 1.677623 1.266516 1.180064 2.366597 1.356674 1.328878 2.098394 1.902229 1.670314 1.597552 1.314115 1.555269 1.795132 1.314537 1.248362 1.235331 1.482762 1.391085 1.465547 1.254646 1.123493 1.181264 1.361710 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2.801324 3.028373 2.973987 2.878692 2.855855 2.817146 2.664777 2.623729 2.853316 2.852818 2.820217 2.663946 2.705418 2.701284 2.572419 2.617043 2.694465 2.775221 2.794368 2.754535 2.757917 2.776597 2.744960 2.827573 3.124068 3.013606 2.719179 2.813567 2.632391 2.911543 2.858154 3.024408 2.952046 2.829492 5.257870 5.245855 5.385822 57.397065 57.415805 57.397352 57.406227 57.389790 57.414555 57.402579 57.391230 57.392387 57.394142 57.391472 57.393451 57.397030 57.387004 57.379800 57.391543 57.414211 57.413709 57.396859 105.845273 105.847994 105.839126 9.578146458077D+02 PT31188.100S Tue May 2 15:21:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.213834 -0.213137 -0.204983 0.376604 -0.308304 -0.396413 -0.778210 -0.778959 -0.350366 0.186380 0.412941 -0.799318 -0.821648 -0.444378 0.293192 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13246 0.85920 0.95417 0.90957 0.98237 1.22044 1.19531 0.18318 0.43458 0.39071 1.13250 0.85918 0.96993 0.86786 1.28094 1.05503 1.04791 0.45323 0.33353 0.28964 1.13240 0.85926 0.95711 0.89796 1.20444 1.21403 0.99960 0.39587 0.41618 0.17617 1.17435 0.81410 0.73707 0.43295 0.81714 0.87861 0.87892 0.02073 -0.02897 -0.03506 1.17427 0.81406 0.73387 0.58274 0.86220 0.90010 0.88142 0.13017 0.05235 0.13025 1.17421 0.81410 0.72994 0.58745 0.83395 0.91582 0.91461 0.04426 0.18604 0.19118 1.17424 0.81429 0.72620 0.70926 0.90543 0.92110 0.88654 0.19589 0.21913 0.18584 1.17422 0.81429 0.72371 0.71907 0.92932 0.86125 0.92915 0.21659 0.14600 0.23583 1.17440 0.81401 0.75209 0.49718 0.80445 0.87970 0.92159 0.24872 0.09087 0.08993 1.17465 0.81389 0.80580 0.24545 0.84623 0.79379 0.79652 0.03215 0.11690 0.08363 1.17447 0.81405 0.75530 0.38799 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0.51335 0.27345 0.50661 0.23036 0.50916 0.27955 0.50942 0.28320 0.51689 0.28401 0.50748 0.27582 0.50737 0.27384 0.51188 0.26096 0.50661 0.26795 0.50732 0.27509 0.51361 0.24999 0.51509 0.26705 0.50791 0.25023 0.50821 0.19875 0.50833 0.25872 0.50533 0.24364 0.50612 0.25126 0.50285 0.24885 0.50394 0.24583 0.49949 0.22649 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.261982 -0.289754 -0.253019 0.310157 -0.261434 -0.391545 -0.737923 -0.749437 -0.272936 0.290990 0.365923 -0.792485 -0.794221 -0.492189 0.289779 0.180335 -0.481470 0.360679 -0.776018 -0.635830 0.241090 -0.502355 0.258565 0.264311 0.221940 0.220817 0.213196 0.263028 0.211295 0.207379 0.199101 0.216703 0.218790 0.227162 0.225446 0.217586 0.236404 0.217855 0.241865 0.293043 0.232943 0.251028 0.242629 0.248307 0.250224 0.274025 0.00000 1.92277521e-01 1.66781849e-01 4.46641674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4887 0.4239 1.1352 1.3067 -123.1165 -128.1738 -122.6176 7.0027 -1.9907 -2.2035 1.5194 -3.5378 2.0184 7.0027 -1.9907 -2.2035 -107.0677 58.1318 -47.1967 -35.8217 -8.1940 13.6757 -46.7406 0.7050 -24.5223 -10.7015 -7770.8415 -2247.4234 -2658.8454 -32.5080 -769.9370 -120.4002 518.6006 -726.7476 670.4124 -1681.2029 -1604.2024 -756.4648 225.7949 -230.0784 7.7393 0 -962.7032858 4.674E-9 1.514E-5 1.1296711,-2.6302832,1.5006122,5.206327,-1.4800022,-1.6382409 C01 [X(C19H24O3)] 0.1922775 0.1667818 0.4466417 @ 0.000025869 0.000021533 0.000020064 0.000015335 -0.000001079 -0.000014313 -0.000002112 -0.000022201 -0.000027421 0.000002563 -0.000054251 -0.000036905 0.000005374 0.000009169 0.000032984 -0.000000388 0.000019468 0.000014173 -0.000007614 0.000019129 0.000017066 -0.000002140 0.000001612 0.000012687 0.000010032 0.000010537 -0.000012140 -0.000001838 -0.000021303 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0.000014062 0.000004376 0.000015590 0.000003447 -0.000000196 0.000011793 -0.000012350 0.000013110 0.000000281 0.000003866 -0.000000752 -0.000005657 -0.000006898 -0.000001059 -0.000001094 0.000002432 0.000007485 -0.000001330 0.000008555 -0.000007319 -0.000005076 0.000007141 0.000002850 -0.000001119 0.000000509 0.000006161 -0.000000922 -0.000001489 -0.000007278 276.20149999999984 AuxInfo=1/0/N:22,12,13,19,7,8,21,20,9,17,14,11,16,15,18,5,6,10,4,2,1,3/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,10.3,12.3,13.3,14.3,15.3,18.3,20.1/rA:46OO1OCCCCCC3C3C3CCCC3C3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s3s15;s15;s3s17;s16;s18;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s17;s19;s19;s19;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000033747 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:22,12,13,19,7,8,21,20,9,17,14,11,16,15,18,5,6,10,4,2,1,3/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,10.3,12.3,13.3,14.3,15.3,18.3,20.1/rA:46OO1OCCCCCC3C3C3CCCC3C3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s3s15;s15;s3s17;s16;s18;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s17;s19;s19;s19;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4410.inp" -scrdir="/scratch/" chk=000033747-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000047 0.143253 0.025471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.571433e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.3078382070 268 624 268 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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0.000000 6.835053 6.581614 8.563479 5.150739 3.925805 5.057352 5.338928 6.335601 2.509261 6.094851 1.519830 0.000000 5.935671 4.973206 7.286052 4.603480 3.118054 4.407750 5.480521 5.360759 2.557205 4.946242 1.518157 2.557316 0.000000 1.511743 2.759412 3.736991 5.058909 5.020763 3.766575 6.115418 5.338056 6.050531 2.470180 6.808023 8.041944 6.851543 0.000000 2.495811 3.335509 2.283563 5.884684 5.463287 4.480005 7.032035 6.270472 6.299985 3.237045 6.782723 7.945679 6.611761 1.495801 0.000000 3.463443 4.671235 1.411496 6.969611 6.461842 5.472380 7.993628 7.516424 7.086590 4.409618 7.469679 8.458999 7.343766 2.580736 1.391079 0.000000 3.392095 3.272694 2.280839 6.102377 5.431744 4.826654 7.418977 6.370891 6.245421 3.591118 6.490857 7.702782 6.003115 2.632616 1.455436 2.288998 0.000000 4.492276 4.589720 1.417935 7.246822 6.411634 5.906967 8.514267 7.635959 7.004318 4.809677 7.047486 8.096858 6.469657 3.734076 2.285789 2.276544 1.379364 0.000000 4.086697 5.782982 2.467816 7.715975 7.342193 6.191024 8.533769 8.377140 7.867372 5.290801 8.337707 9.191633 8.413770 3.336913 2.661747 1.493849 3.774120 3.669206 0.000000 5.879037 5.647606 2.485677 8.259749 7.254741 7.013052 9.572471 8.615957 7.714696 6.008282 7.506546 8.462815 6.685972 5.198075 3.780312 3.679687 2.657006 1.504194 4.943677 0.000000 6.429620 6.314874 3.123410 8.512259 7.325334 7.263170 9.729778 9.064507 7.498344 6.511419 7.079474 7.815143 6.256356 6.031060 4.621967 4.359765 3.631540 2.505689 5.456679 1.480715 0.000000 7.104285 7.067878 4.018544 8.914831 7.614420 7.695108 10.036267 9.604010 7.546882 7.149058 6.955237 7.466922 6.157104 6.901428 5.539925 5.197039 4.657093 3.606310 6.140379 2.713135 1.232472 0.000000 3.987167 2.645583 6.785667 2.208303 1.096240 2.220164 3.547901 2.703443 2.198658 2.681741 2.787774 4.294686 2.781553 5.000079 5.301213 6.393301 5.005868 6.000082 7.453086 6.714666 6.858762 7.218070 0.000000 2.439044 3.346398 6.293683 2.261143 2.285523 1.093357 2.722274 3.561653 2.835418 2.168537 4.013883 5.019564 4.856944 3.945335 4.642762 5.413392 5.210494 6.162059 5.896100 7.328031 7.470723 7.815696 3.128640 0.000000 4.798746 4.944838 9.202783 2.173534 3.546009 3.112050 1.105797 2.774334 4.181270 4.200175 5.526022 6.413391 6.515101 6.147321 7.244339 8.213272 7.782824 8.941383 8.646200 10.100548 10.372044 10.759083 4.369025 3.143274 0.000000 5.712052 5.367975 9.756546 2.176629 3.100932 3.509901 1.106512 2.857159 3.365014 4.803995 4.538872 5.310312 5.563745 7.104464 7.972734 8.967900 8.236197 9.323718 9.570944 10.290350 10.394946 10.648047 3.878272 3.722270 1.789400 0.000000 4.728118 5.079090 8.694369 2.205570 2.844001 2.732757 1.103799 3.524784 2.878703 4.161791 4.184373 4.848157 5.413513 6.223000 7.037450 7.842857 7.501113 8.481016 8.262483 9.541255 9.569315 9.775703 3.898844 2.429892 1.782589 1.786738 0.000000 4.078714 2.377582 7.662674 2.191008 2.770304 2.821340 3.517037 1.102348 4.204005 2.787483 5.110449 6.554401 5.163243 4.862910 5.680707 6.995543 5.613625 6.898349 7.994554 7.816322 8.360882 8.982182 2.443400 3.862753 3.783573 3.869318 4.372802 0.000000 5.390994 4.060545 9.222428 2.167685 3.085289 3.556724 2.829736 1.106473 4.164611 4.150034 5.127528 6.374834 5.461142 6.414219 7.282132 8.531794 7.267745 8.501086 9.430614 9.377444 9.762140 10.241609 3.095307 4.404438 3.139631 2.683550 3.860503 1.793925 0.000000 4.410695 3.547468 8.628399 2.180792 3.526297 3.152907 2.799282 1.106794 4.809994 3.455882 5.983230 7.266100 6.414536 5.352713 6.485923 7.726920 6.771487 8.089398 8.468126 9.180460 9.733302 10.340823 3.716433 3.883468 2.558979 3.205659 3.799111 1.787344 1.788710 0.000000 5.045954 5.091808 8.067108 2.876617 2.202810 2.954502 2.779015 4.295131 1.099865 4.326600 2.111508 2.666337 3.526937 6.471435 6.838222 7.538047 6.976289 7.727631 8.140232 8.526082 8.276671 8.277492 3.141576 2.789349 3.803352 3.013630 2.203009 4.793544 4.518489 5.021987 0.000000 7.766449 7.276776 9.462025 5.758545 4.579721 5.878671 5.919408 6.797146 3.246418 6.912861 2.179404 1.108643 2.833970 8.954591 8.854288 9.420545 8.502344 8.895511 10.219318 9.149518 8.473524 8.082198 4.817039 5.951009 7.015448 5.699102 5.537176 7.015794 6.666535 7.775324 3.449029 0.000000 7.037105 6.936832 8.182337 5.907496 4.583335 5.555971 6.187844 7.123703 3.245621 6.442390 2.178040 1.108531 2.828110 8.140439 7.858325 8.211584 7.575537 7.783581 8.908730 8.040254 7.235307 6.749893 4.879783 5.437468 7.231634 6.279548 5.624710 7.243645 7.265511 8.045739 3.442969 1.776529 0.000000 6.917766 6.931303 8.993147 5.107902 4.117737 5.077270 4.988572 6.414301 2.633801 6.278030 2.187314 1.103972 3.516051 8.232664 8.271318 8.749739 8.212102 8.658929 9.336942 9.159957 8.545513 8.213256 4.726913 4.853961 6.014842 4.952164 4.335975 6.797670 6.463452 7.244058 2.315012 1.790555 1.790910 0.000000 6.128059 5.372071 6.778691 5.413996 3.882267 4.943131 6.307377 6.237565 3.275548 5.321949 2.168317 2.819018 1.108186 6.917335 6.450048 7.008666 5.767211 6.003192 8.067740 6.066458 5.445897 5.205571 3.565227 5.273285 7.317860 6.496354 6.126324 5.964929 6.447315 7.254161 4.157960 3.187851 2.637184 3.829432 0.000000 6.959726 5.807784 8.277155 5.260524 3.885366 5.311521 6.055920 5.869786 3.284374 5.888564 2.172825 2.821611 1.108295 7.863664 7.633924 8.394308 6.938638 7.385085 9.498300 7.468293 7.000085 6.836662 3.482625 5.810764 7.116339 5.948760 6.058209 5.691673 5.771600 6.961870 4.173084 2.646436 3.179160 3.835646 1.776320 0.000000 5.339109 4.063621 6.813184 4.150506 2.723472 3.938995 5.272282 4.683934 2.737516 4.241553 2.201889 3.525701 1.101432 6.145158 5.954048 6.829982 5.271470 5.880888 8.001484 6.160244 5.960852 6.075178 2.050287 4.590579 6.226903 5.432511 5.384681 4.313751 4.854165 5.736243 3.825827 3.851301 3.844300 4.372095 1.782312 1.788246 0.000000 2.057196 3.740851 4.111640 5.676047 5.802469 4.401007 6.542189 5.995824 6.776302 3.282052 7.613347 8.769435 7.788711 1.100976 2.168134 2.767195 3.519255 4.429969 3.014746 5.927970 6.754895 7.606260 5.917589 4.372639 6.427625 7.588564 6.583559 5.644978 7.097494 5.847917 7.057554 9.729157 8.854544 8.855165 7.842500 8.823628 7.140761 0.000000 2.122795 2.412125 4.384861 5.047527 5.146067 3.997202 6.214432 5.002979 6.356046 2.568533 7.133050 8.475886 7.059455 1.103447 2.156997 3.399249 2.849240 4.110097 4.273921 5.470420 6.459174 7.415739 4.969391 4.419288 6.191762 7.134719 6.510113 4.393235 6.052094 4.953826 6.860658 9.309863 8.664311 8.721744 7.228176 7.994547 6.225782 1.810465 0.000000 3.559820 2.684316 3.337246 5.673481 5.007353 4.597388 7.095055 5.752837 5.945698 3.347632 6.177923 7.499198 5.557970 2.985293 2.265060 3.335580 1.088014 2.214551 4.798101 3.094844 4.060958 5.062512 4.406455 5.192971 7.493492 7.821262 7.311860 4.888539 6.573855 6.220267 6.777450 8.204680 7.482418 8.074567 5.454752 6.407628 4.694198 4.011380 2.858530 0.000000 3.642219 5.600367 3.396874 7.301234 7.134615 5.827140 8.007027 7.948333 7.733710 4.979696 8.372179 9.256177 8.596873 2.992947 2.852492 2.141591 4.203841 4.417489 1.102348 5.804026 6.364515 7.049663 7.350992 5.463068 7.999534 9.080353 7.749854 7.661541 9.028940 7.917359 7.908167 10.303710 9.082076 9.298738 8.377479 9.693232 8.163911 2.367369 3.953649 5.114680 0.000000 4.539877 6.315858 2.765344 7.949326 7.458400 6.394997 8.668222 8.779192 7.777264 5.701668 8.158802 8.850566 8.311663 4.097680 3.365110 2.154365 4.333052 4.043697 1.105431 5.167883 5.380892 5.858468 7.650957 5.966230 8.855784 9.687933 8.264828 8.470364 9.799975 8.941661 7.979579 9.899510 8.470586 8.956477 7.878013 9.400644 8.039559 3.845454 5.115904 5.367242 1.785155 0.000000 5.034455 6.609955 2.789110 8.725200 8.376082 7.219810 9.570842 9.299294 8.941453 6.231304 9.384569 10.245440 9.384950 4.077651 3.363042 2.161399 4.343475 4.066741 1.105783 5.198920 5.817083 6.556597 8.429449 6.964937 9.640684 10.613525 9.331677 8.862299 10.362815 9.346854 9.238182 11.261940 9.929554 10.417298 9.000580 10.454648 8.939260 3.665205 4.873807 5.382573 1.790645 1.782910 0.000000 6.636627 6.519813 2.725076 9.249163 8.304547 7.973242 10.559368 9.561351 8.793748 6.893099 8.605495 9.538755 7.790160 5.773888 4.332415 4.016787 3.373052 2.150030 5.117702 1.108366 2.115987 3.242608 7.771904 8.257413 11.035527 11.310109 10.528774 8.738211 10.352074 10.064910 9.581951 10.232723 9.081481 10.221530 7.150593 8.559128 7.262060 6.379629 6.025800 3.892501 6.054515 5.384534 5.135989 0.000000 6.094972 5.425093 3.387618 8.125067 7.119139 7.025667 9.519961 8.323399 7.666871 5.996545 7.421847 8.469890 6.442636 5.442565 4.170030 4.394555 2.813956 2.123427 5.772048 1.105812 2.120226 3.246599 6.435683 7.494349 10.070945 10.162125 9.598617 7.442743 9.008876 8.931449 8.569250 9.061557 8.133937 9.241981 5.908487 7.123924 5.812262 6.289864 5.513137 2.848201 6.534079 6.090761 6.060430 1.775521 0.000000 7.798053 7.821299 4.913166 9.380288 8.010215 8.199941 10.410517 10.170378 7.746322 7.817067 7.020768 7.317268 6.269522 7.735045 6.420995 6.031305 5.616170 4.617155 6.853692 3.787631 2.306939 1.074508 7.678209 8.249229 11.191133 10.972945 10.069772 9.618317 10.755644 10.952911 8.421244 7.881558 6.486179 8.062521 5.228729 6.874564 6.370601 8.418896 8.304714 6.004649 7.749109 6.430294 7.302166 4.273138 4.279268 0.000000 C19H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:22,12,13,19,7,8,21,20,9,17,14,11,16,15,18,5,6,10,4,2,1,3/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,10.3,12.3,13.3,14.3,15.3,18.3,20.1/rA:46OO1OCCCCCC3C3C3CCCC3C3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s3s15;s15;s3s17;s16;s18;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s17;s19;s19;s19;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3204560 0.1548559 0.1197450 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 13832 LenP2D= 42225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.45D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.241143168277 -962.275953099323 -0.034809931045 -962.506478795366 -0.230525696044 -961.700086694059 0.806392101307 -962.633851686370 -0.933764992311 -962.696305527210 -0.062453840840 -962.702623946240 -0.006318419030 -962.703200470315 -0.000576524075 -962.703306554722 -0.000106084407 -962.703329086778 -0.000022532056 -962.703215883547 0.000113203232 -962.703215669664 0.000000213883 -962.703216340336 -0.000000670672 -962.703216504629 -0.000000164293 -962.703216532185 -0.000000027555 -962.703216533801 -0.000000001616 -962.703216534006 -0.000000000206 -962.703216533997 0.000000000010 -962.703216534026 -0.000000000029 -962.703216534 19 9.578149574923e+02 -5.671014462620e+03 2.036188450386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659421005. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 3.95D+02 9.57D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.51D+02 3.50D+00. 138 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 6.74D-01 8.97D-02. 138 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.54D-04 1.37D-03. 77 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.00D-08 1.79D-05. 4 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.18D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 5.25D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 636 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.380 -3.242 253.227 -4.904 1.045 176.882 331.630 -10.730 431.791 -16.386 1.561 336.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4515.300S Tue May 2 15:40:11 2017 -18.81971 -18.79480 -18.74893 -10.01914 -9.95966 -9.95768 -9.95639 -9.93950 -9.92845 -9.91463 -9.91397 -9.91243 -9.91002 -9.90673 -9.90584 -9.89941 -9.89929 -9.89140 -9.88980 -9.88565 -9.88450 -9.87904 -1.00895 -0.99223 -0.91584 -0.80053 -0.74308 -0.74156 -0.72674 -0.69559 -0.67315 -0.65838 -0.64991 -0.62787 -0.62004 -0.61715 -0.59915 -0.57097 -0.52975 -0.50827 -0.49620 -0.48219 -0.47456 -0.46459 -0.44746 -0.43596 -0.42361 -0.41985 -0.41179 -0.40727 -0.40069 -0.39381 -0.39123 -0.38796 -0.37897 -0.37611 -0.37348 -0.36804 -0.35531 -0.34963 -0.34840 -0.34656 -0.34194 -0.33623 -0.33486 -0.32996 -0.32257 -0.31686 -0.31095 -0.30634 -0.29794 -0.28426 -0.27623 -0.25004 -0.24169 -0.24030 -0.23758 -0.23408 -0.21966 -0.19473 -0.18904 -0.04586 -0.03190 -0.00218 0.00238 0.01450 0.01910 0.07608 0.07811 0.08307 0.08816 0.09054 0.09841 0.09948 0.10257 0.10861 0.11220 0.11451 0.11955 0.12930 0.12997 0.13179 0.13604 0.14304 0.14552 0.14994 0.15170 0.15917 0.16303 0.16408 0.16712 0.17534 0.17742 0.18436 0.18450 0.19034 0.19103 0.19586 0.19678 0.20308 0.20723 0.20954 0.21262 0.21892 0.22940 0.23205 0.23330 0.24038 0.24329 0.24448 0.24633 0.24975 0.25248 0.26424 0.27062 0.27898 0.28779 0.29000 0.29616 0.29951 0.30636 0.31631 0.32379 0.33333 0.33522 0.33810 0.33911 0.34698 0.35510 0.36107 0.36408 0.37036 0.37555 0.37943 0.38228 0.39190 0.39747 0.40229 0.40780 0.42101 0.42563 0.42775 0.43254 0.43701 0.44852 0.45085 0.45380 0.46908 0.47281 0.48005 0.49389 0.50404 0.50998 0.51590 0.52294 0.52825 0.52961 0.54065 0.55146 0.56393 0.57729 0.57779 0.60049 0.62640 0.63246 0.64817 0.66855 0.68215 0.69379 0.71058 0.74543 0.75603 0.77540 0.78459 0.80849 0.81633 0.84600 0.85373 0.85710 0.86631 0.86947 0.87725 0.88619 0.90180 0.91220 0.93866 0.94738 0.95975 0.96731 0.97133 0.98449 0.99539 1.02174 1.03067 1.03711 1.04593 1.05080 1.05941 1.06957 1.08587 1.09336 1.10412 1.11034 1.12036 1.13262 1.14661 1.15132 1.17095 1.18536 1.19015 1.20953 1.23408 1.25483 1.27062 1.29456 1.29504 1.29878 1.32583 1.36273 1.36764 1.37088 1.42730 1.43646 1.71415 1.72953 1.79284 22.32143 22.35648 22.42310 22.44510 22.48394 22.53433 22.57514 22.60659 22.62515 22.63699 22.64091 22.64729 22.65910 22.66462 22.67943 22.68214 22.75411 22.76344 22.77572 41.51622 41.52876 41.58526 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.262059 -0.289843 -0.252979 0.310347 -0.261632 -0.391531 -0.737897 -0.749531 -0.272706 0.291233 0.365925 -0.792580 -0.794163 -0.492381 0.289863 0.180404 -0.481547 0.360654 -0.776076 -0.635864 0.241129 -0.502362 0.258563 0.264328 0.221946 0.220813 0.213189 0.262994 0.211285 0.207390 0.199036 0.216720 0.218801 0.227177 0.225415 0.217563 0.236387 0.217894 0.241865 0.293054 0.232949 0.251031 0.242631 0.248321 0.250214 0.274030 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.262059 -0.289843 -0.252979 0.310347 -0.003069 -0.127203 -0.081949 -0.067861 -0.073671 0.291233 0.365925 -0.129882 -0.114799 -0.032622 0.289863 0.180404 -0.188493 0.360654 -0.049464 -0.137329 0.241129 -0.228332 0.00000 2.91321428e-01 -1.42987071e-01 3.98575456e-01 2.23380442e+02 -3.24213450e+00 2.53227484e+02 -4.90359597e+00 1.04460772e+00 1.76881626e+02 -10.1788 -7.3810 -6.7345 -0.0007 -0.0003 -0.0003 3.0799 14.2213 18.4005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.4535 13.4905 18.3256 29.3386 31.7177 54.9331 76.3027 84.1587 87.0020 98.7614 113.1659 130.3609 146.3499 166.3933 176.1762 184.4209 196.9665 203.9439 225.6553 231.7800 247.9215 261.0871 275.7219 289.1618 309.7579 331.6816 338.2566 357.8636 366.0521 407.1997 416.8537 442.5149 455.6323 489.6060 505.8327 515.4276 591.1896 617.0189 621.1157 637.2681 648.7824 655.9745 683.2756 716.1592 733.2715 791.6218 807.2666 819.8907 832.6985 855.5930 860.9116 871.4239 877.8563 924.5211 939.0632 945.8197 950.3431 957.7969 969.7635 975.0839 980.4396 989.6685 1011.5721 1035.1006 1044.7411 1053.4427 1075.2331 1082.2465 1116.0981 1125.0846 1128.1603 1147.6867 1165.7356 1171.4926 1195.4754 1206.2049 1242.1936 1257.0091 1274.0267 1287.0485 1308.0821 1323.0192 1343.4860 1367.2014 1386.2578 1389.7018 1396.2436 1398.7671 1402.4705 1411.5826 1417.9203 1441.0310 1454.4020 1454.8856 1455.2298 1461.8862 1465.7936 1471.0725 1472.0683 1473.2925 1475.9248 1483.2882 1491.4968 1585.3803 1607.9381 1629.8914 1683.7250 2145.3871 2956.4350 2965.5950 2973.7182 2977.8795 2980.4858 2983.5539 3027.2470 3032.9374 3037.4339 3043.1748 3057.5420 3060.2761 3066.0080 3077.2083 3080.7137 3092.4578 3096.9330 3098.6275 3099.9954 3110.5770 3120.5261 3152.7394 3231.0286 3428.6561 3.5692 4.3951 3.6738 4.2031 3.5190 4.1171 4.3735 3.5726 1.1084 3.5199 1.0610 2.7924 2.8643 2.8139 1.2504 1.3646 2.9154 3.2775 2.0985 2.0125 2.7404 3.7198 2.5739 4.3688 2.7328 2.6985 2.8982 4.2358 2.6448 3.3565 2.4870 2.9387 2.7576 3.5432 3.4939 3.3677 4.6596 4.5879 4.3412 1.2342 1.4135 3.6044 5.1887 4.4456 5.3286 4.3879 3.8828 3.0657 4.3845 1.8811 1.7172 2.0864 2.9347 3.5263 2.3328 2.7172 1.3949 1.4780 2.1669 1.9546 1.6693 1.2525 1.5712 1.7225 1.4635 1.6436 1.3925 1.5778 2.1611 2.3224 2.5863 1.2603 2.6136 1.9051 2.0898 2.5698 2.4135 1.6304 1.6405 1.7755 1.4952 1.6732 1.3178 1.6916 1.2411 1.2816 1.6709 1.2717 1.2511 2.2814 2.2526 1.0814 1.0591 1.0507 1.1313 1.0546 1.0514 1.0856 1.0546 1.0466 1.0809 1.1453 1.0617 8.1760 8.8414 7.2207 6.3576 6.0058 1.0372 1.0392 1.0368 1.0363 1.0622 1.0375 1.0968 1.0964 1.0592 1.0962 1.0990 1.0983 1.0989 1.0982 1.0981 1.0886 1.0984 1.0959 1.0978 1.1060 1.0874 1.0892 1.0994 1.1595 0.0002 0.0005 0.0007 0.0021 0.0021 0.0073 0.0150 0.0149 0.0049 0.0202 0.0080 0.0280 0.0361 0.0459 0.0229 0.0273 0.0666 0.0803 0.0630 0.0637 0.0992 0.1494 0.1153 0.2152 0.1545 0.1749 0.1954 0.3196 0.2088 0.3279 0.2546 0.3390 0.3373 0.5004 0.5267 0.5271 0.9595 1.0291 0.9867 0.2953 0.3505 0.9138 1.4273 1.3434 1.6881 1.6201 1.4908 1.2142 1.7912 0.8113 0.7499 0.9335 1.3325 1.7758 1.2120 1.4322 0.7423 0.7988 1.2006 1.0949 0.9454 0.7228 0.9473 1.0874 0.9412 1.0746 0.9485 1.0888 1.5861 1.7321 1.9394 0.9780 2.0926 1.5404 1.7597 2.2028 2.1942 1.5178 1.5688 1.7329 1.5073 1.7255 1.4014 1.8630 1.4053 1.4583 1.9193 1.4660 1.4498 2.6783 2.6683 1.3231 1.3199 1.3103 1.4115 1.3279 1.3310 1.3842 1.3464 1.3385 1.3873 1.4846 1.3915 12.1077 13.4682 11.3017 10.6191 16.2866 5.3415 5.3849 5.4019 5.4145 5.5593 5.4412 5.9223 5.9423 5.7574 5.9813 6.0533 6.0603 6.0862 6.1270 6.1401 6.1337 6.2069 6.1995 6.2155 6.3049 6.2386 6.3784 6.7623 8.0311 0.1093 0.1539 0.0146 0.2128 0.3413 0.3274 0.8178 1.8818 0.0299 0.5412 0.2928 0.3382 0.8796 0.0207 1.6011 0.1095 6.3375 4.1040 0.4355 4.4840 0.7012 3.2206 1.0982 6.1056 6.0529 5.5015 13.4082 1.4692 1.3362 2.9313 1.1458 2.7720 4.9615 8.1447 6.7539 0.7466 2.6126 6.3359 7.8544 71.0972 59.6273 12.0199 11.5840 5.3558 11.5601 33.8347 58.7095 0.7887 62.3178 11.6362 8.4369 15.9713 51.0640 7.7481 23.7050 2.8368 1.5635 0.9377 17.2891 12.1847 71.2907 1.7878 20.1440 38.0445 5.0605 51.2238 4.9063 3.5776 354.3787 10.9623 8.8008 23.2342 49.2948 5.6836 45.4624 29.0735 36.0481 13.7911 0.7759 39.0586 8.5260 12.5847 11.8635 80.4474 19.1165 33.1239 12.2177 13.9675 19.7388 11.8259 69.9848 15.8139 26.4205 1.6079 11.3695 14.5228 7.8553 16.0127 8.8662 24.9477 2.2407 13.3790 11.4239 27.3233 146.0795 11.9379 6.2601 5.4636 47.1025 52.8350 31.5942 56.1732 16.6946 29.0436 12.8685 39.7677 37.1612 4.8975 15.6990 14.1209 44.9593 22.4069 31.7054 26.7665 8.5187 27.1009 14.3261 8.2723 12.1606 4.1659 3.0462 58.6197 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.02 -0.01 0.00 0.03 0.00 -0.04 -0.04 0.00 -0.01 0.00 0.04 0.00 0.01 0.02 -0.02 0.03 0.01 -0.03 -0.01 0.06 0.00 -0.01 0.04 0.00 0.01 0.02 -0.01 0.03 0.00 0.13 0.02 -0.05 0.10 0.01 -0.02 0.31 0.05 -0.15 -0.01 0.01 -0.03 -0.02 -0.01 -0.02 -0.03 -0.04 -0.02 -0.03 0.01 0.00 -0.05 -0.01 0.01 -0.03 -0.06 -0.03 -0.06 -0.01 0.02 -0.10 -0.03 0.05 -0.14 -0.03 0.08 0.03 0.01 0.01 -0.04 0.03 0.01 -0.05 -0.01 0.07 -0.02 -0.03 0.07 -0.03 0.01 0.05 0.02 0.00 0.03 0.02 -0.02 0.06 -0.01 -0.01 0.05 -0.13 0.00 0.09 0.21 -0.06 0.04 0.10 0.10 -0.14 -0.04 0.00 0.06 0.31 0.12 -0.27 0.44 -0.01 -0.09 0.35 0.06 -0.18 0.00 -0.01 -0.05 0.01 0.03 -0.04 -0.03 0.03 0.00 -0.01 -0.06 -0.04 -0.04 -0.08 -0.02 -0.02 -0.08 -0.04 -0.06 -0.04 0.00 -0.05 0.02 0.03 -0.17 -0.04 0.10 0.02 0.03 0.03 -0.04 0.06 0.03 -0.01 0.00 0.01 0.00 0.00 -0.07 0.02 0.01 0.01 0.02 0.00 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